# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dpg48re227
_database_code_depnum_ccdc_archive 'CCDC 1033939'
_audit_update_record             
;
2014-11-27 deposited with the CCDC.
2014-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H10 Au B Cl10 N6 Pb'
_chemical_formula_sum            'C21 H10 Au B Cl10 N6 Pb'
_chemical_formula_weight         1115.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5794(4)
_cell_length_b                   13.7444(10)
_cell_length_c                   13.7913(10)
_cell_angle_alpha                110.805(2)
_cell_angle_beta                 93.371(4)
_cell_angle_gamma                101.130(4)
_cell_volume                     1477.17(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    11.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4150
_exptl_absorpt_correction_T_max  0.5082
_exptl_absorpt_process_details   Scalepack
_exptl_special_details           
;
 'multi-scan based on symmetry-related measurement'
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23752
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6692
_reflns_number_gt                4818
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0264P)²+0.5627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6692
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.89638(3) 0.351512(19) 0.41097(2) 0.02111(8) Uani 1 1 d . . .
Pb Pb 0.59089(3) 0.195307(19) 0.41067(2) 0.02544(8) Uani 1 1 d . . .
C1 C 1.0055(7) 0.3605(5) 0.5519(5) 0.0210(14) Uani 1 1 d . . .
C2 C 1.1460(7) 0.3239(5) 0.5609(5) 0.0197(14) Uani 1 1 d . . .
C3 C 1.2120(6) 0.3229(5) 0.6542(5) 0.0206(14) Uani 1 1 d . . .
C4 C 1.1433(7) 0.3627(5) 0.7443(5) 0.0229(15) Uani 1 1 d . . .
C5 C 1.0075(7) 0.4027(5) 0.7396(5) 0.0187(14) Uani 1 1 d . . .
C6 C 0.9421(6) 0.3999(5) 0.6449(5) 0.0213(15) Uani 1 1 d . . .
Cl1 Cl 1.24030(17) 0.28033(14) 0.44995(13) 0.0311(4) Uani 1 1 d . . .
Cl2 Cl 1.38434(18) 0.27442(14) 0.66131(14) 0.0322(4) Uani 1 1 d . . .
Cl3 Cl 1.22522(19) 0.36397(14) 0.86228(13) 0.0321(4) Uani 1 1 d . . .
Cl4 Cl 0.92285(19) 0.45521(14) 0.85167(13) 0.0297(4) Uani 1 1 d . . .
Cl5 Cl 0.76996(18) 0.44891(14) 0.63964(13) 0.0307(4) Uani 1 1 d . . .
C11 C 0.7919(6) 0.3449(5) 0.2712(5) 0.0209(14) Uani 1 1 d . . .
C12 C 0.6610(7) 0.3892(5) 0.2602(5) 0.0217(14) Uani 1 1 d . . .
C13 C 0.5976(6) 0.3917(5) 0.1657(5) 0.0204(14) Uani 1 1 d . . .
C14 C 0.6714(7) 0.3526(5) 0.0770(5) 0.0236(15) Uani 1 1 d . . .
C15 C 0.8030(7) 0.3084(5) 0.0847(5) 0.0222(15) Uani 1 1 d . . .
C16 C 0.8576(7) 0.3027(5) 0.1777(5) 0.0216(14) Uani 1 1 d . . .
Cl6 Cl 0.56565(18) 0.43803(13) 0.37065(13) 0.0274(4) Uani 1 1 d . . .
Cl7 Cl 0.42855(18) 0.43982(14) 0.15727(14) 0.0317(4) Uani 1 1 d . . .
Cl8 Cl 0.60156(19) 0.36298(14) -0.03714(13) 0.0310(4) Uani 1 1 d . . .
Cl9 Cl 0.89775(19) 0.26234(14) -0.02446(13) 0.0318(4) Uani 1 1 d . . .
Cl10 Cl 1.0155(2) 0.24233(16) 0.18222(14) 0.0386(5) Uani 1 1 d . . .
B B 0.4802(9) -0.0582(6) 0.2069(7) 0.036(2) Uani 1 1 d . . .
H0 H 0.4524 -0.1275 0.1482 0.043 Uiso 1 1 calc R . .
N1 N 0.4030(6) 0.0217(4) 0.3879(5) 0.0284(13) Uani 1 1 d . . .
N2 N 0.3908(6) -0.0660(4) 0.2988(5) 0.0308(14) Uani 1 1 d . . .
C21 C 0.2902(7) -0.1504(5) 0.3063(6) 0.0321(17) Uani 1 1 d . . .
H21 H 0.2646 -0.2195 0.2560 0.038 Uiso 1 1 calc R . .
C22 C 0.2317(8) -0.1181(5) 0.4001(6) 0.0357(18) Uani 1 1 d . . .
H22 H 0.1593 -0.1593 0.4259 0.043 Uiso 1 1 calc R . .
C23 C 0.3047(7) -0.0102(5) 0.4481(6) 0.0313(17) Uani 1 1 d . . .
H23 H 0.2875 0.0342 0.5134 0.038 Uiso 1 1 calc R . .
N3 N 0.4450(6) 0.1308(4) 0.2382(4) 0.0293(13) Uani 1 1 d . . .
N4 N 0.4277(6) 0.0275(4) 0.1723(4) 0.0292(13) Uani 1 1 d . . .
C24 C 0.3412(8) 0.0117(6) 0.0817(6) 0.0374(18) Uani 1 1 d . . .
H24 H 0.3136 -0.0522 0.0238 0.045 Uiso 1 1 calc R . .
C25 C 0.2996(8) 0.1059(6) 0.0881(6) 0.0362(18) Uani 1 1 d . . .
H25 H 0.2397 0.1184 0.0372 0.043 Uiso 1 1 calc R . .
C26 C 0.3670(7) 0.1768(6) 0.1869(6) 0.0329(17) Uani 1 1 d . . .
H26 H 0.3592 0.2478 0.2144 0.040 Uiso 1 1 calc R . .
N5 N 0.7355(6) 0.0683(4) 0.3215(5) 0.0324(14) Uani 1 1 d . . .
N6 N 0.6614(6) -0.0266(4) 0.2420(4) 0.0314(14) Uani 1 1 d . . .
C27 C 0.7738(9) -0.0815(6) 0.2057(6) 0.0401(19) Uani 1 1 d . . .
H27 H 0.7545 -0.1482 0.1517 0.048 Uiso 1 1 calc R . .
C28 C 0.9213(9) -0.0233(6) 0.2610(7) 0.050(2) Uani 1 1 d . . .
H28 H 1.0194 -0.0424 0.2530 0.060 Uiso 1 1 calc R . .
C29 C 0.8921(8) 0.0699(6) 0.3312(6) 0.0380(19) Uani 1 1 d . . .
H29 H 0.9706 0.1260 0.3786 0.046 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au C11 2.041(6) . ?
Au C1 2.059(6) . ?
Au Pb 3.0494(4) . ?
Pb N5 2.364(5) . ?
Pb N3 2.395(6) . ?
Pb N1 2.513(5) . ?
C1 C6 1.392(9) . ?
C1 C2 1.408(8) . ?
C2 C3 1.380(8) . ?
C2 Cl1 1.743(6) . ?
C3 C4 1.385(8) . ?
C3 Cl2 1.746(6) . ?
C4 C5 1.389(8) . ?
C4 Cl3 1.728(6) . ?
C5 C6 1.375(8) . ?
C5 Cl4 1.726(6) . ?
C6 Cl5 1.745(6) . ?
C11 C12 1.401(8) . ?
C11 C16 1.414(8) . ?
C12 C13 1.397(8) . ?
C12 Cl6 1.753(6) . ?
C13 C14 1.394(8) . ?
C13 Cl7 1.721(5) . ?
C14 C15 1.397(8) . ?
C14 Cl8 1.714(7) . ?
C15 C16 1.373(9) . ?
C15 Cl9 1.730(6) . ?
C16 Cl10 1.729(6) . ?
B N6 1.530(9) . ?
B N2 1.545(10) . ?
B N4 1.548(9) . ?
B H0 0.9800 . ?
N1 C23 1.337(8) . ?
N1 N2 1.363(7) . ?
N2 C21 1.346(8) . ?
C21 C22 1.370(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
N3 C26 1.332(8) . ?
N3 N4 1.360(7) . ?
N4 C24 1.341(8) . ?
C24 C25 1.382(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
N5 C29 1.337(8) . ?
N5 N6 1.374(7) . ?
N6 C27 1.349(8) . ?
C27 C28 1.372(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Au C1 178.9(2) . . ?
C11 Au Pb 86.61(16) . . ?
C1 Au Pb 94.53(16) . . ?
N5 Pb N3 80.54(19) . . ?
N5 Pb N1 77.84(17) . . ?
N3 Pb N1 73.96(18) . . ?
N5 Pb Au 82.06(13) . . ?
N3 Pb Au 106.26(12) . . ?
N1 Pb Au 159.60(12) . . ?
C6 C1 C2 115.0(6) . . ?
C6 C1 Au 122.2(4) . . ?
C2 C1 Au 122.8(5) . . ?
C3 C2 C1 122.5(6) . . ?
C3 C2 Cl1 119.3(4) . . ?
C1 C2 Cl1 118.2(5) . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 Cl2 121.0(5) . . ?
C4 C3 Cl2 119.1(5) . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 Cl3 120.8(5) . . ?
C5 C4 Cl3 119.7(5) . . ?
C6 C5 C4 119.1(5) . . ?
C6 C5 Cl4 120.8(4) . . ?
C4 C5 Cl4 120.1(5) . . ?
C5 C6 C1 123.9(5) . . ?
C5 C6 Cl5 118.8(5) . . ?
C1 C6 Cl5 117.4(5) . . ?
C12 C11 C16 114.3(6) . . ?
C12 C11 Au 124.2(5) . . ?
C16 C11 Au 121.3(4) . . ?
C13 C12 C11 124.0(6) . . ?
C13 C12 Cl6 118.3(4) . . ?
C11 C12 Cl6 117.6(5) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 Cl7 119.9(5) . . ?
C12 C13 Cl7 120.9(5) . . ?
C13 C14 C15 118.7(6) . . ?
C13 C14 Cl8 119.3(4) . . ?
C15 C14 Cl8 122.0(5) . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 Cl9 120.5(4) . . ?
C14 C15 Cl9 119.0(5) . . ?
C15 C16 C11 123.2(5) . . ?
C15 C16 Cl10 119.0(5) . . ?
C11 C16 Cl10 117.8(5) . . ?
N6 B N2 109.8(6) . . ?
N6 B N4 109.9(6) . . ?
N2 B N4 108.4(5) . . ?
N6 B H0 109.6 . . ?
N2 B H0 109.6 . . ?
N4 B H0 109.6 . . ?
C23 N1 N2 105.9(5) . . ?
C23 N1 Pb 134.0(5) . . ?
N2 N1 Pb 120.0(4) . . ?
C21 N2 N1 109.5(6) . . ?
C21 N2 B 129.6(6) . . ?
N1 N2 B 120.9(5) . . ?
N2 C21 C22 109.0(6) . . ?
N2 C21 H21 125.5 . . ?
C22 C21 H21 125.5 . . ?
C21 C22 C23 104.5(6) . . ?
C21 C22 H22 127.7 . . ?
C23 C22 H22 127.7 . . ?
N1 C23 C22 111.0(6) . . ?
N1 C23 H23 124.5 . . ?
C22 C23 H23 124.5 . . ?
C26 N3 N4 106.5(6) . . ?
C26 N3 Pb 132.7(5) . . ?
N4 N3 Pb 120.7(4) . . ?
C24 N4 N3 109.0(5) . . ?
C24 N4 B 127.3(6) . . ?
N3 N4 B 123.1(6) . . ?
N4 C24 C25 109.0(6) . . ?
N4 C24 H24 125.5 . . ?
C25 C24 H24 125.5 . . ?
C26 C25 C24 104.2(7) . . ?
C26 C25 H25 127.9 . . ?
C24 C25 H25 127.9 . . ?
N3 C26 C25 111.2(6) . . ?
N3 C26 H26 124.4 . . ?
C25 C26 H26 124.4 . . ?
C29 N5 N6 106.7(5) . . ?
C29 N5 Pb 131.4(5) . . ?
N6 N5 Pb 121.9(4) . . ?
C27 N6 N5 108.5(5) . . ?
C27 N6 B 129.0(6) . . ?
N5 N6 B 122.5(5) . . ?
N6 C27 C28 109.3(7) . . ?
N6 C27 H27 125.4 . . ?
C28 C27 H27 125.4 . . ?
C27 C28 C29 104.9(6) . . ?
C27 C28 H28 127.5 . . ?
C29 C28 H28 127.5 . . ?
N5 C29 C28 110.7(7) . . ?
N5 C29 H29 124.7 . . ?
C28 C29 H29 124.7 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.209


#################################END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_exptl_crystal_preparation       Luminescent
